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Y4HoBi5

Alexandria ALEX

Alex-ID: agm014371554 · Space group: I4/m (#87)

Basic Information

Formula
Y4HoBi5
Alex-ID
agm014371554
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
317.48
ų
Cell a
7.7573
Å
Cell b
7.7573
Å
Cell c
7.7573
Å
α angle
99.58
°
β angle
99.58
°
γ angle
131.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4HoBi5
Y
4.00 · 40.0%
Ho
1.00 · 10.0%
Bi
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0029
eV/atom
Formation energy
-0.8869
eV/atom
Corrected total energy
-58.7043
eV
Raw total energy
-58.7042
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1754
eV
DOS at Fermi level
1.8510
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_355_spg79

Decomposition

Y3HoBi4 YBi

Computed at

2025-01-17 03:25:56

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm014371554).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm014371554
data_agm014371554
_cell_length_a     7.75731
_cell_length_b     7.75731
_cell_length_c     7.75731
_cell_angle_alpha  99.57969
_cell_angle_beta   99.57969
_cell_angle_gamma  131.84836
_cell_volume       317.47730
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Y1 Y 0.90061 0.30031 0.20091 1.00000
  Y2 Y 0.30031 0.09939 0.39970 1.00000
  Y3 Y 0.69969 0.90061 0.60030 1.00000
  Y4 Y 0.09939 0.69969 0.79909 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.79889 0.59989 0.39877 1.00000
  Bi2 Bi 0.20111 0.40011 0.60123 1.00000
  Bi3 Bi 0.59989 0.20111 0.80100 1.00000
  Bi4 Bi 0.00000 0.00000 0.00000 1.00000
  Bi5 Bi 0.40011 0.79889 0.19900 1.00000
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